#------------------------------------------------------------------------------
#$Date: 2018-08-16 04:13:51 +0300 (Thu, 16 Aug 2018) $
#$Revision: 209772 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/37/7113730.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7113730
loop_
_publ_author_name
'Lebold, Terry P.'
'Stringle, Donald L. B.'
'Workentin, Mark S.'
'Corrigan, John F.'
_publ_section_title
;
 Functionalizing the surface of II--VI clusters: redox active centres on
 the adamantoid complex [Cd₄Cl₄{μ-(SeC₅H₄)Fe(C₅H₅)}₆]²⁻
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   12
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1398
_journal_page_last               1399
_journal_paper_doi               10.1039/b302829a
_journal_year                    2003
_chemical_formula_sum            'C13 H18 Fe Se Si'
_chemical_formula_weight         337.17
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6164(6)
_cell_length_b                   9.9392(4)
_cell_length_c                   10.3578(4)
_cell_measurement_reflns_used    14129
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.84
_cell_volume                     1401.78(10)
_computing_cell_refinement       DenzoSMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DenzoSMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Phi frames plus omeaga to complete'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3068
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    3.730
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                1181
_reflns_number_total             1707
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7103709
_cod_data_source_file            b302829a.txt
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7113730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Se1 Se 0.46719(3) 0.2500 -0.02498(4) 0.03762(16) Uani 1 2 d S
Fe1 Fe 0.65668(4) 0.2500 -0.25927(5) 0.03385(18) Uani 1 2 d S
Si1 Si 0.50108(8) 0.2500 0.19242(10) 0.0366(3) Uani 1 2 d S
C1 C 0.6030(3) 0.2500 -0.0763(3) 0.0311(9) Uani 1 2 d S
C2 C 0.6609(2) 0.1337(4) -0.0968(2) 0.0367(7) Uani 1 1 d .
C3 C 0.7567(2) 0.1791(3) -0.1290(3) 0.0440(8) Uani 1 1 d .
C4 C 0.6976(3) 0.1802(3) -0.4361(3) 0.0486(9) Uani 1 1 d .
C5 C 0.6021(3) 0.1358(5) -0.4060(3) 0.0554(10) Uani 1 1 d .
C6 C 0.5433(4) 0.2500 -0.3868(4) 0.0577(16) Uani 1 2 d S
C7 C 0.5740(3) 0.0988(4) 0.2325(3) 0.0467(8) Uani 1 1 d .
C8 C 0.3787(5) 0.2500 0.2721(5) 0.0625(16) Uani 1 2 d S
H2 H 0.637(2) 0.038(3) -0.091(2) 0.052(9) Uiso 1 1 d .
H3 H 0.809(2) 0.124(3) -0.151(3) 0.049(9) Uiso 1 1 d .
H4 H 0.751(2) 0.121(3) -0.451(3) 0.055(10) Uiso 1 1 d .
H5 H 0.588(2) 0.051(4) -0.397(3) 0.063(12) Uiso 1 1 d .
H6 H 0.472(3) 0.2500 -0.357(4) 0.051(12) Uiso 1 2 d S
H7A H 0.543(2) 0.021(4) 0.207(3) 0.067(12) Uiso 1 1 d .
H7B H 0.631(2) 0.097(4) 0.191(3) 0.063(11) Uiso 1 1 d .
H7C H 0.5869(18) 0.094(3) 0.319(3) 0.038(8) Uiso 1 1 d .
H8B H 0.334(3) 0.179(4) 0.246(3) 0.089(14) Uiso 1 1 d .
H8A H 0.385(3) 0.2500 0.360(4) 0.060(14) Uiso 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Se1 Si1 94.45(11) . .
C1 Fe1 C6 109.44(17) . .
C1 Fe1 C4 159.68(10) . .
C6 Fe1 C4 67.88(16) . .
C1 Fe1 C4 159.68(10) . 7_565
C6 Fe1 C4 67.88(16) . 7_565
C4 Fe1 C4 39.81(19) . 7_565
C1 Fe1 C5 124.37(13) . .
C6 Fe1 C5 40.34(13) . .
C4 Fe1 C5 40.48(13) . .
C4 Fe1 C5 67.58(15) 7_565 .
C1 Fe1 C5 124.37(13) . 7_565
C6 Fe1 C5 40.34(13) . 7_565
C4 Fe1 C5 67.58(15) . 7_565
C4 Fe1 C5 40.48(13) 7_565 7_565
C5 Fe1 C5 67.7(3) . 7_565
C1 Fe1 C3 67.90(12) . 7_565
C6 Fe1 C3 159.39(9) . 7_565
C4 Fe1 C3 121.95(13) . 7_565
C4 Fe1 C3 107.10(13) 7_565 7_565
C5 Fe1 C3 158.19(15) . 7_565
C5 Fe1 C3 122.94(16) 7_565 7_565
C1 Fe1 C3 67.90(12) . .
C6 Fe1 C3 159.39(9) . .
C4 Fe1 C3 107.10(13) . .
C4 Fe1 C3 121.95(13) 7_565 .
C5 Fe1 C3 122.94(16) . .
C5 Fe1 C3 158.19(15) 7_565 .
C3 Fe1 C3 40.39(18) 7_565 .
C1 Fe1 C2 40.66(10) . 7_565
C6 Fe1 C2 123.86(13) . 7_565
C4 Fe1 C2 157.83(13) . 7_565
C4 Fe1 C2 122.74(13) 7_565 7_565
C5 Fe1 C2 160.10(14) . 7_565
C5 Fe1 C2 108.05(16) 7_565 7_565
C3 Fe1 C2 40.65(11) 7_565 7_565
C3 Fe1 C2 68.41(12) . 7_565
C1 Fe1 C2 40.66(10) . .
C6 Fe1 C2 123.86(13) . .
C4 Fe1 C2 122.74(13) . .
C4 Fe1 C2 157.83(13) 7_565 .
C5 Fe1 C2 108.05(16) . .
C5 Fe1 C2 160.10(14) 7_565 .
C3 Fe1 C2 68.41(12) 7_565 .
C3 Fe1 C2 40.65(11) . .
C2 Fe1 C2 68.92(18) 7_565 .
C7 Si1 C7 108.8(3) 7_565 .
C7 Si1 C8 112.43(16) 7_565 .
C7 Si1 C8 112.43(16) . .
C7 Si1 Se1 109.14(12) 7_565 .
C7 Si1 Se1 109.14(12) . .
C8 Si1 Se1 104.8(2) . .
C2 C1 C2 109.5(3) 7_565 .
C2 C1 Se1 125.27(17) 7_565 .
C2 C1 Se1 125.27(17) . .
C2 C1 Fe1 70.09(18) 7_565 .
C2 C1 Fe1 70.09(18) . .
Se1 C1 Fe1 127.14(19) . .
C1 C2 C3 106.8(3) . .
C1 C2 Fe1 69.25(19) . .
C3 C2 Fe1 69.67(17) . .
C3 C3 C2 108.51(19) 7_565 .
C3 C3 Fe1 69.80(9) 7_565 .
C2 C3 Fe1 69.68(16) . .
C4 C4 C5 108.3(2) 7_565 .
C4 C4 Fe1 70.09(9) 7_565 .
C5 C4 Fe1 69.82(18) . .
C6 C5 C4 107.7(4) . .
C6 C5 Fe1 69.6(2) . .
C4 C5 Fe1 69.70(19) . .
C5 C6 C5 108.0(5) 7_565 .
C5 C6 Fe1 70.1(2) 7_565 .
C5 C6 Fe1 70.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C1 1.924(4) .
Se1 Si1 2.2986(11) .
Fe1 C1 2.032(4) .
Fe1 C6 2.031(4) .
Fe1 C4 2.036(3) .
Fe1 C4 2.036(3) 7_565
Fe1 C5 2.038(4) .
Fe1 C5 2.038(4) 7_565
Fe1 C3 2.042(3) 7_565
Fe1 C3 2.042(3) .
Fe1 C2 2.043(3) 7_565
Fe1 C2 2.043(3) .
Si1 C7 1.849(4) 7_565
Si1 C7 1.849(4) .
Si1 C8 1.860(5) .
C1 C2 1.416(4) 7_565
C1 C2 1.416(4) .
C2 C3 1.419(4) .
C3 C3 1.410(6) 7_565
C4 C4 1.387(7) 7_565
C4 C5 1.409(5) .
C5 C6 1.403(5) .
C6 C5 1.403(5) 7_565
